Materials Data on Ce3CrS6 by Materials Project
Ce3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.07 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.16 Å. In the third Ce3+ site, Ce3+ is bonded to seven S2- atoms to form distorted CeS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent CeS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ce–S bond distances ranging from 2.77–2.91 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent CeS7 pentagonal bipyramids. There are two shorter (2.43 Å) and four longer (2.50 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CeS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.33 Å) and four longer (2.54 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the second S2- site, S2- is bonded to three Ce3+ and two equivalent Cr3+ atoms to form distorted SCe3Cr2 trigonal bipyramids that share corners with eight SCe3Cr2 trigonal bipyramids, corners with two equivalent SCe3Cr trigonal pyramids, edges with five SCe3Cr2 trigonal bipyramids, and edges with two equivalent SCe3Cr trigonal pyramids. In the third S2- site, S2- is bonded to three Ce3+ and one Cr3+ atom to form distorted SCe3Cr trigonal pyramids that share corners with six SCe3Cr2 trigonal bipyramids, corners with three equivalent SCe3Cr trigonal pyramids, edges with two equivalent SCe3Cr2 trigonal bipyramids, and a faceface with one SCe5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Ce3+ atoms to form distorted SCe5 trigonal bipyramids that share corners with eight SCe3Cr2 trigonal bipyramids, corners with two equivalent SCe3Cr trigonal pyramids, edges with four SCe3Cr2 trigonal bipyramids, and a faceface with one SCe3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Ce3+ and one Cr3+ atom to form distorted SCe4Cr trigonal bipyramids that share corners with seven SCe3Cr2 trigonal bipyramids, corners with two equivalent SCe3Cr trigonal pyramids, and edges with four SCe3Cr2 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Cr3+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1692546
- Report Number(s):
- mp-1214308
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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